tert-butyl 3-[2-[[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]morpholine-4-carboxylate

C30H40FN5O5 — CID 142620873

IUPACtert-butyl 3-[2-[[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]morpholine-4-carboxylate
SMILESCCc1nocc1C(=O)NC(c1nc2c(F)c(C3COCCN3C(=O)OC(C)(C)C)ccc2[nH]1)C1CCC(C)CC1
InChIInChI=1S/C30H40FN5O5/c1-6-21-20(15-40-35-21)28(37)34-25(18-9-7-17(2)8-10-18)27-32-22-12-11-19(24(31)26(22)33-27)23-16-39-14-13-36(23)29(38)41-30(3,4)5/h11-12,15,17-18,23,25H,6-10,13-14,16H2,1-5H3,(H,32,33)(H,34,37)
InChIKeyISDDNNOPXYZMBF-UHFFFAOYSA-N
MW569.68 g/mol
LogP5.86
Rot. Bonds6

About tert-butyl 3-[2-[[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]morpholine-4-carboxylate

tert-butyl 3-[2-[[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]morpholine-4-carboxylate (PubChem CID 142620873) has the molecular formula C30H40FN5O5 and a molecular weight of 569.68 g/mol. Its IUPAC name is tert-butyl 3-[2-[[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]morpholine-4-carboxylate
PubChem CID142620873
Molecular FormulaC30H40FN5O5
Molecular Weight569.68 g/mol
Exact Mass569.30
IUPAC Nametert-butyl 3-[2-[[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]morpholine-4-carboxylate
SMILESCCc1nocc1C(=O)NC(c1nc2c(F)c(C3COCCN3C(=O)OC(C)(C)C)ccc2[nH]1)C1CCC(C)CC1
InChIInChI=1S/C30H40FN5O5/c1-6-21-20(15-40-35-21)28(37)34-25(18-9-7-17(2)8-10-18)27-32-22-12-11-19(24(31)26(22)33-27)23-16-39-14-13-36(23)29(38)41-30(3,4)5/h11-12,15,17-18,23,25H,6-10,13-14,16H2,1-5H3,(H,32,33)(H,34,37)
InChIKeyISDDNNOPXYZMBF-UHFFFAOYSA-N
XLogP5.86
TPSA122.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.68
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

3-[4-fluoro-2-[(4-methylcyclohexyl)-[(3-methyl-1,2-oxazole-4-carbonyl)amino]methyl]-1H-benzimidazol-5-yl]morpholine-4-carboxylic acid
CID 155315273
3-[4-fluoro-2-[(S)-(4-methylcyclohexyl)-[(3-methyl-1,2-oxazole-4-carbonyl)amino]methyl]-1H-benzimidazol-5-yl]morpholine-4-carboxylic acid
CID 155315272
N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3R)-4-[(2R)-4,4-difluoropyrrolidine-2-carbonyl]morpholin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 156839018
N-[cyclopentyl-[4-fluoro-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 149228609
tert-butyl N-[[4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]carbamate
CID 175055009
methyl (2S)-1-[[2-[(1S)-3-(3-ethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate
CID 160755315
5-[4-fluoro-2-[(4-methylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazol-5-yl]-2-methylpyrimidine-4-carboxylic acid
CID 155315465
methyl 4-[4-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)cyclohexyl]methyl]-1H-benzimidazol-5-yl]oxolane-3-carboxylate
CID 162720268
ethyl (3S,4S)-3-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylate
CID 155315376
3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid
CID 155315223
methyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolane-3-carboxylate
CID 155664744
tert-butyl (3R)-3-[5-[(1S)-1-(carbamoylamino)pentyl]-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate
CID 97251166

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]morpholine-4-carboxylate (CID 142620873) is tert-butyl 3-[2-[[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]morpholine-4-carboxylate is CCc1nocc1C(=O)NC(c1nc2c(F)c(C3COCCN3C(=O)OC(C)(C)C)ccc2[nH]1)C1CCC(C)CC1.
What is the InChIKey of tert-butyl 3-[2-[[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]morpholine-4-carboxylate?
The InChIKey is ISDDNNOPXYZMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN5O5/c1-6-21-20(15-40-35-21)28(37)34-25(18-9-7-17(2)8-10-18)27-32-22-12-11-19(24(31)26(22)33-27)23-16-39-14-13-36(23)29(38)41-30(3,4)5/h11-12,15,17-18,23,25H,6-10,13-14,16H2,1-5H3,(H,32,33)(H,34,37).
What are the key properties of tert-butyl 3-[2-[[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]morpholine-4-carboxylate?
tert-butyl 3-[2-[[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]morpholine-4-carboxylate has a molecular weight of 569.68 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]morpholine-4-carboxylate is sourced from PubChem (CID 142620873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).